3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

C13H22N2O3S — CID 65187171

IUPAC3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H22N2O3S/c1-2-6-14-7-3-4-13-15-9-12(18-13)11-5-8-19(16,17)10-11/h9,11,14H,2-8,10H2,1H3
InChIKeyMFPWLJQHFFKTOL-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.51
Rot. Bonds7

About 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine

3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (PubChem CID 65187171) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
PubChem CID65187171
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine
SMILESCCCNCCCc1ncc(C2CCS(=O)(=O)C2)o1
InChIInChI=1S/C13H22N2O3S/c1-2-6-14-7-3-4-13-15-9-12(18-13)11-5-8-19(16,17)10-11/h9,11,14H,2-8,10H2,1H3
InChIKeyMFPWLJQHFFKTOL-UHFFFAOYSA-N
XLogP1.51
TPSA72.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The IUPAC name of 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine (CID 65187171) is 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The canonical SMILES for 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is CCCNCCCc1ncc(C2CCS(=O)(=O)C2)o1.
What is the InChIKey of 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
The InChIKey is MFPWLJQHFFKTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-2-6-14-7-3-4-13-15-9-12(18-13)11-5-8-19(16,17)10-11/h9,11,14H,2-8,10H2,1H3.
What are the key properties of 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine?
3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine has a molecular weight of 286.40 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1-dioxothiolan-3-yl)-1,3-oxazol-2-yl]-N-propylpropan-1-amine is sourced from PubChem (CID 65187171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).